Grundinformationen
- Standard-SMILES
CCCCC(=O)OC- InChIKey
HNBDRPTVWVGKBR-UHFFFAOYSA-N- Summenformel
- C6H12O2
- Durchschnittliche Molmasse
- 116,16 g/mol
- Monoisotopische Masse
- 116,08372962
Überblick
Methyl valerate is a clear colorless to yellowish oily liquid. (NTP, 1992)
Namen und Bezeichner
- Bevorzugter Name
- Methyl valerate
- IUPAC
- methyl pentanoate
- Lokaler Name
- Methylvalerat
- Englischer Name
- Methyl valerate
- Summenformel
- C6H12O2
- Molmasse
- 116.16
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
624-24-8- PubChem CID
- 12206
- DTXSID
DTXSID9060784- UNII
- ZW21JJJ9VN
- EC Number
- 210-838-0
- Nikkaji
- J43.509K
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 8
- Formalladung
- 0
- Komplexität
- 68,9
Experimentelle und physikochemische Eigenschaften
LogP
1.96
1.96
Density
0.8947 at 68 °F (NTP, 1992) - Less dense than water; will float
0.883-0.895
Solubility
less than 1 mg/mL at 72 °F (NTP, 1992)
5.06 mg/mL at 25 °C
soluble in propylene glycol, alcohol, most fixed oils; very slightly soluble in water
(in ethanol)
Boiling Point
259.7 °F at 760 mmHg (NTP, 1992)
118.00 to 119.00 °C. @ 760.00 mm Hg
126-127 °C
Physikochemische Eigenschaften
- Schmelzpunkt
- -91 °C · -91°C
- Siedepunkt
- 128 °C · 128 °C (lit.)
- Dichte
- 0.875 g/mL · 0.875 g/mL at 25 °C (lit.)
- Dampfdruck
- 19.33 hPa · 19.33hPa at 20℃
- FEMA
- 2752 · 2752 | METHYL VALERATE
- Brechungsindex
- 20 · n20/D 1.397(lit.)
- Flammpunkt
- 72 °F · 72 °F
- storage temp.
- Flammables area
- Löslichkeit
- 5 g/l · 5g/l
- Aggregatzustand
- Liquid
- Wichte
- 0.892 · 0.892 (20/4℃)
- Farbe
- Clear colorless
- Geruch (Odor)
- 1 % · at 1.00 % in dipropylene glycol. sweet green fruity apple pineapple nutty
- Geruchsart
- fruity
- Odor Threshold
- 0.0022 ppm · 0.0022ppm
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- 3.5 g/L · 3.5g/L at 20℃
- Spezifische Wärmekapazität
- 1.97 J/ · Cp(liquid): 1.97 J/(g·K), at 25℃
- JECFA Number
- 159 · 159
- BRN
- 1741905 · 1741905
- Henry's Law Constant
- 3 · 3.0×10-2 mol/(m3Pa) at 25℃, Plyasunov et al. (2004)
- Dielectric constant
- 4.3 · 4.3(19℃)
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- InChI
- 1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3
- InChIKey
- HNBDRPTVWVGKBR-UHFFFAOYSA-N
- SMILES
- CCCCC(=O)OC
- LogP
- 2.25 at · 2.25 at 25℃
- CAS Datenbank
- 624 · 624-24-8(CAS DataBase Reference)
- EPA chemische Informationen
- Methyl valerate (624-24-8)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1701) of reports.
Danger
H225 (92.8%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1701 reports by companies from 10 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: Pentanoic acid, methyl ester
Status: Active Update: 22-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/23908
Methyl pentanoate: Does not have an individual approval but may be used under an appropriate group standard
Health Hazards
SYMPTOMS: Symptoms of exposure to this compound include skin irritation, conjunctivitis, nausea, vomiting, headache, dizziness, cyanosis, dermatitis, collapse, respiratory distress, convulsions, blistering and ulceration of the skin; gangrene, erythema, vertigo, kidney and liver damage; coma and lowered body temperature.
Reactivity Profile
METHYL VALERATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides. This compound reacts with oxidizing agents, bases and acids. (NTP, 1992)
Sicherheit und Schutzausrüstung
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 3272 3/PG 2
- hs_code
- 29156000
- RTECS-Nr.
- YV7750500
- risk_code
- 10-20-2017/10/20
- hazard_code
- Xn
- safety_code
- 16-7/9-2007/9/16
- hazard_class
- 3
- packing_group
- II
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Flam. Liq. 3Skin Sens. 1B
Chemie und Industrie
Pharmakologische Informationen
Verwendung und Herstellung
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Anwendungen
BeschreibungMethyl pentanoate, commonly known as methyl valerate, is the methyl ester of pentanoic acid (valeric acid) with a fruity odor. Methyl pentanoate is commonly used in fragrances, beauty care, soap, laundry detergents at levels of 0.1 – 1 % . In a very pure form ( greater than 99.5 % ) it is used as a plasticizer in the manufacture of plastics. It is also used as an insecticide.
OccurrenceReported found in small amounts in the essential oil from the fruits of Ananas sativus Schult. Also reported present in apple, coffee, honey, kiwi, melon, papaya, pineapple, strawberry, tea, wine, blackberry, baked potato, olive, starfruit, passion fruit, soursop, Bourbon vanilla, mountain papaya and naranjilla fruit.
VerwendenMethyl valerate can be used:In the preparation of lankacidin C 8-valerate.As a reactant to synthesize bis(2,2,2-trifluoroethyl) 2-oxoalkylphosphonates.As a substrate in the fluorination reactions of unactivated C(sp3)H bonds using decatungstate photocatalyst and N-fluorobenzenesulfonimide.
Darstellung
synthetischeBy direct esterification of valeric acid with methanol in the presence of concentrated H2SO4. Note: This ester hydrolyzes readily
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